*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.10000 local.origin.ratio 3.60000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-109.1491804376776 (Hartree) NormRD= 0.0265309222656 SCF= 2 Eeigen=-109.1603638052907 (Hartree) NormRD= 0.0182010724023 SCF= 3 Eeigen=-109.1579752380730 (Hartree) NormRD= 0.0180772913979 SCF= 4 Eeigen=-108.8085367326508 (Hartree) NormRD= 0.0045523949894 SCF= 5 Eeigen=-108.6520549195707 (Hartree) NormRD= 0.0005465323358 SCF= 6 Eeigen=-108.6171797215075 (Hartree) NormRD= 0.0000384424006 SCF= 7 Eeigen=-108.6092237912268 (Hartree) NormRD= 0.0000016606336 SCF= 8 Eeigen=-108.6088860460608 (Hartree) NormRD= 0.0000000574068 SCF= 9 Eeigen=-108.6085096749785 (Hartree) NormRD= 0.0000000018322 SCF= 10 Eeigen=-108.6086098158543 (Hartree) NormRD= 0.0000000001279 SCF= 11 Eeigen=-108.6085482111080 (Hartree) NormRD= 0.0000000000123 SCF= 12 Eeigen=-108.6085516027832 (Hartree) NormRD= 0.0000000000084 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -46.0803961422492 n= 2 l= 0 -2.9119623609733 n= 2 l= 1 -1.7130786151153 n= 3 l= 0 -0.1726814528233 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.6085516027832 Ekin = 199.3020896032048 EHart = 95.9397818548263 Exc = -15.4897047189949 Eec = -479.3348989098743 Etot = Ekin + EHart + Exc + Eec Etot = -199.5827321708382 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.90946822737590 l mu 0 1 -0.17776462702754 l mu 0 2 0.09714439296043 l mu 0 3 0.44877691253322 l mu 0 4 0.95469677425245 l mu 1 0 -1.70815773517752 l mu 1 1 -0.03420317470434 l mu 1 2 0.20045032739510 l mu 1 3 0.58141521367583 l mu 1 4 1.11510994034182 l mu 2 0 0.09739990235513 l mu 2 1 0.34070418629464 l mu 2 2 0.71500415647758 l mu 2 3 1.21634131590277 l mu 2 4 1.84524129048348 l mu 3 0 0.22869965515661 l mu 3 1 0.55969755280647 l mu 3 2 1.02397686631095 l mu 3 3 1.61804573573219 l mu 3 4 2.34024155806508 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5